(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal

C25H44O4Si — CID 59015200

About (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal

(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal (PubChem CID 59015200) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
• PubChem CID: 59015200
• Molecular Formula: C25H44O4Si
• Molecular Weight: 436.71 g/mol
• Exact Mass: 436.30
• IUPAC Name: (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
• SMILES: CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@@H](C)C=O
• InChI: InChI=1S/C25H44O4Si/c1-11-18(2)24(29-30(9,10)25(5,6)7)20(4)23(19(3)16-26)28-17-21-12-14-22(27-8)15-13-21/h12-16,18-20,23-24H,11,17H2,1-10H3/t18-,19-,20+,23-,24+/m0/s1
• InChIKey: IUWHTZMHEFDPFW-QWYWRFGTSA-N
• XLogP: 6.49
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.71
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal?

The IUPAC name of (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal (CID 59015200) is (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal.

What is the SMILES notation for (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal?

The canonical SMILES for (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal is CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@@H](C)C=O.

What is the InChIKey of (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal?

The InChIKey is IUWHTZMHEFDPFW-QWYWRFGTSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-11-18(2)24(29-30(9,10)25(5,6)7)20(4)23(19(3)16-26)28-17-21-12-14-22(27-8)15-13-21/h12-16,18-20,23-24H,11,17H2,1-10H3/t18-,19-,20+,23-,24+/m0/s1.

What are the key properties of (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal?

(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal has a molecular weight of 436.71 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal is sourced from PubChem (CID 59015200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).